N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,4-dimethylpiperazin-2-yl)acetamide

• ChemBase编号: 720956
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CC2N(CCN(C2)C)C)cccn1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-5-8-17(2)21(16)28-22-18(9-6-10-23-22)14-24-20(27)13-19-15-25(3)11-12-26(19)4/h5-10,19H,11-15H2,1-4H3,(H,24,27)
• InChIKey: CVTGOJIZUOJODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,4-dimethylpiperazin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1,4-dimethylpiperazin-2-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1,4-dimethyl-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.403981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094061725
• LogD (pH = 7.4): 1.6397793
• Log P: 2.8571737
• 摩尔折射率: 112.3037 cm^3
• 极化性: 43.39799 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6